5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

C25H28ClN5O4S3 — CID 20581191

About 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (PubChem CID 20581191) has the molecular formula C25H28ClN5O4S3 and a molecular weight of 594.18 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• PubChem CID: 20581191
• Molecular Formula: C25H28ClN5O4S3
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.10
• IUPAC Name: 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• SMILES: O=C1C(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCCN1CC(=O)N1CCCC1CNc1cccnc1
• InChI: InChI=1S/C25H28ClN5O4S3/c26-22-9-7-20(36-22)21-8-10-24(37-21)38(34,35)29-19-6-3-12-30(25(19)33)16-23(32)31-13-2-5-18(31)15-28-17-4-1-11-27-14-17/h1,4,7-11,14,18-19,28-29H,2-3,5-6,12-13,15-16H2
• InChIKey: JOSJAHWJJUJEMU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (CID 20581191) is 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is O=C1C(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCCN1CC(=O)N1CCCC1CNc1cccnc1.

What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The InChIKey is JOSJAHWJJUJEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S3/c26-22-9-7-20(36-22)21-8-10-24(37-21)38(34,35)29-19-6-3-12-30(25(19)33)16-23(32)31-13-2-5-18(31)15-28-17-4-1-11-27-14-17/h1,4,7-11,14,18-19,28-29H,2-3,5-6,12-13,15-16H2.

What are the key properties of 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 594.18 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chlorothiophen-2-yl)-N-[2-oxo-1-[2-oxo-2-[2-[(pyridin-3-ylamino)methyl]pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 20581191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).